smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)c21 ZINC000029129009 563075276 /nfs/dbraw/zinc/07/52/76/563075276.db2.gz RIHKCRDUTCMPGJ-UHFFFAOYSA-N 0 2 449.517 4.396 1 0 IIAFLN COc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1C[C@@H]1SC(=O)NC1=O ZINC000045356025 563132589 /nfs/dbraw/zinc/13/25/89/563132589.db2.gz PTHJGIKVBKYWFL-ZDUSSCGKSA-N 0 2 432.807 4.449 1 0 IIAFLN CC(C)[C@]1(c2cc(Br)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O ZINC000071342004 563162643 /nfs/dbraw/zinc/16/26/43/563162643.db2.gz IOLVIEWBSVMMFT-OAQYLSRUSA-N 0 2 441.281 4.075 1 0 IIAFLN Cc1oc(C2CCCCC2)nc1[C@H](O)COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000026579540 563034099 /nfs/dbraw/zinc/03/40/99/563034099.db2.gz APWPVUKRIZNNBC-MSOLQXFVSA-N 0 2 430.526 4.037 1 0 IIAFLN Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2ccc(-c3ccccc3)nc21 ZINC000026830082 563037121 /nfs/dbraw/zinc/03/71/21/563037121.db2.gz VAXPHAUJUYIUHV-FQEVSTJZSA-N 0 2 444.516 4.108 1 0 IIAFLN CC(C)C(=O)N(Cc1ccccn1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC000036184778 563091733 /nfs/dbraw/zinc/09/17/33/563091733.db2.gz HZLFDOONUFKNDV-UHFFFAOYSA-N 0 2 427.370 4.040 1 0 IIAFLN COc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1 ZINC000026578579 563034004 /nfs/dbraw/zinc/03/40/04/563034004.db2.gz UMYXMQATBDTKTB-UHFFFAOYSA-N 0 2 429.317 4.283 1 0 IIAFLN COc1cc(CCC[C@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccccc2)oc1C ZINC000029322737 563077901 /nfs/dbraw/zinc/07/79/01/563077901.db2.gz FYRJWULFVQRDFK-HXUWFJFHSA-N 0 2 436.464 4.195 1 0 IIAFLN COc1ccc(-c2nc(S(=O)(=O)C(F)(F)CF)[nH]c2-c2ccc(OC)cc2)cc1 ZINC000034077347 563085445 /nfs/dbraw/zinc/08/54/45/563085445.db2.gz GOPRYQRIOULODY-UHFFFAOYSA-N 0 2 426.416 4.097 1 0 IIAFLN CC(C)Oc1cc(-c2ccc(C[C@@H](C)[NH2+]C[C@H](O)c3cccnc3)cc2)ccc1C(=O)[O-] ZINC000040379451 563099462 /nfs/dbraw/zinc/09/94/62/563099462.db2.gz KUTLABBTBPWHLG-KOSHJBKYSA-N 0 2 434.536 4.488 1 0 IIAFLN COc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1C[C@H]1SC(=O)NC1=O ZINC000045356021 563132618 /nfs/dbraw/zinc/13/26/18/563132618.db2.gz PTHJGIKVBKYWFL-CYBMUJFWSA-N 0 2 432.807 4.449 1 0 IIAFLN O=C(Cc1cc(F)cc2ncccc12)Nc1scc(Br)c1-c1nc[nH]n1 ZINC000072179059 563166397 /nfs/dbraw/zinc/16/63/97/563166397.db2.gz NJZPPBSOOUXHEF-UHFFFAOYSA-N 0 2 432.278 4.164 1 0 IIAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2cn[nH]c2)c(F)c1 ZINC000095584898 563188715 /nfs/dbraw/zinc/18/87/15/563188715.db2.gz CJRIVRZGDPDMME-UHFFFAOYSA-N 0 2 434.449 4.405 1 0 IIAFLN COc1cccc(OC)c1C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000003078287 562932439 /nfs/dbraw/zinc/93/24/39/562932439.db2.gz NUKFFTYNCGYICJ-UHFFFAOYSA-N 0 2 431.080 4.187 1 0 IIAFLN COc1c(O)cc(O)c(C(=O)c2c(O)cc(O)c(CC=C(C)C)c2O)c1CC=C(C)C ZINC000013539013 562992596 /nfs/dbraw/zinc/99/25/96/562992596.db2.gz ZRQRQNWUUGSFQH-UHFFFAOYSA-N 0 2 428.481 4.472 1 0 IIAFLN CCc1sc(NS(=O)(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)nc1-c1ccccc1 ZINC000026936058 563037881 /nfs/dbraw/zinc/03/78/81/563037881.db2.gz VYOSNJGEQJEGOS-BUHFOSPRSA-N 0 2 448.591 4.189 1 0 IIAFLN CCN(C(=O)Cc1nc(-c2ccccc2)oc1C)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029489744 563081520 /nfs/dbraw/zinc/08/15/20/563081520.db2.gz RCKNJRLIOFDXPQ-HXUWFJFHSA-N 0 2 449.532 4.140 1 0 IIAFLN O=C(c1cncc(SCc2ccccc2)n1)n1[nH]c(=O)c2cc(Br)ccc21 ZINC000040848886 563107886 /nfs/dbraw/zinc/10/78/86/563107886.db2.gz QTJZOWVNQPVQMG-UHFFFAOYSA-N 0 2 441.310 4.275 1 0 IIAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)[C@@H](c1ccccc1)C1CCCC1 ZINC000013446694 562987022 /nfs/dbraw/zinc/98/70/22/562987022.db2.gz GXTVIKLCCYDFEL-DQEYMECFSA-N 0 2 443.547 4.243 1 0 IIAFLN CCCc1nc(Br)cnc1NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000025966411 563027809 /nfs/dbraw/zinc/02/78/09/563027809.db2.gz UFYIWIPURPZWFN-UHFFFAOYSA-N 0 2 449.374 4.212 1 0 IIAFLN O=C(c1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2)N1CCOCC1 ZINC000028822282 563065628 /nfs/dbraw/zinc/06/56/28/563065628.db2.gz UXYRNHHFBXIYRB-UHFFFAOYSA-N 0 2 437.499 4.493 1 0 IIAFLN O=C(c1ccc2c(c1)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2)N1CCOCC1 ZINC000028822282 563065631 /nfs/dbraw/zinc/06/56/31/563065631.db2.gz UXYRNHHFBXIYRB-UHFFFAOYSA-N 0 2 437.499 4.493 1 0 IIAFLN O=c1cnn(-c2ccc(Oc3ccc4cc(Br)ccc4c3)c(Cl)c2)c(=O)[nH]1 ZINC000029550170 563081954 /nfs/dbraw/zinc/08/19/54/563081954.db2.gz KMPNNWNMUWPGSX-UHFFFAOYSA-N 0 2 444.672 4.282 1 0 IIAFLN CCCCc1ccc(S(=O)(=O)[N-]C(=O)OCC)c(-c2ccc(Cn3cc[nH+]c3)cc2)c1 ZINC000036176301 563091471 /nfs/dbraw/zinc/09/14/71/563091471.db2.gz HSUCPDJVRZPITM-UHFFFAOYSA-N 0 2 441.553 4.376 1 0 IIAFLN COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2ccccn2)cn1 ZINC000040379591 563099470 /nfs/dbraw/zinc/09/94/70/563099470.db2.gz KGMAJNOKXWYORJ-UHFFFAOYSA-N 0 2 446.532 4.251 1 0 IIAFLN O=C([O-])C[C@H]1CC(CNC(=O)CCCc2ccc3c([nH+]2)NCCC3)=CCc2ccccc21 ZINC000013819517 563009908 /nfs/dbraw/zinc/00/99/08/563009908.db2.gz XGZVUDGXURHWEC-OAQYLSRUSA-N 0 2 433.552 4.010 1 0 IIAFLN O=C([O-])CNC1=[NH+]c2ccccc2C(c2ccccc2F)=N[C@@H]1Cc1c[nH]c2ccccc12 ZINC000026580268 563034216 /nfs/dbraw/zinc/03/42/16/563034216.db2.gz VTLYHPYOFGZVPC-HSZRJFAPSA-N 0 2 440.478 4.474 1 0 IIAFLN O=C([O-])[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)[C@H](c1ccccc1)C1CCCC1 ZINC000026990107 563038683 /nfs/dbraw/zinc/03/86/83/563038683.db2.gz GXTVIKLCCYDFEL-JWQCQUIFSA-N 0 2 443.547 4.243 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CCC[C@H]2OC(=O)NC2=O)cc1 ZINC000029322877 563077926 /nfs/dbraw/zinc/07/79/26/563077926.db2.gz VZKDIVGPYJLGNB-JOCHJYFZSA-N 0 2 432.476 4.423 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(CCC[C@H]2OC(=O)NC2=O)cc1 ZINC000029324749 563078032 /nfs/dbraw/zinc/07/80/32/563078032.db2.gz NFYWHVRQJLTAFE-FGZHOGPDSA-N 0 2 434.492 4.274 1 0 IIAFLN Cc1oc(-c2ccc(O)cc2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029546545 563081721 /nfs/dbraw/zinc/08/17/21/563081721.db2.gz SPGJNGNHWZEOTP-FQEVSTJZSA-N 0 2 436.489 4.065 1 0 IIAFLN CCCC(=O)c1c(O)cc(O)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O ZINC000085529878 291381079 /nfs/dbraw/zinc/38/10/79/291381079.db2.gz SBSCIPJWZBYIED-UHFFFAOYSA-N 0 2 432.469 4.088 1 0 biogenic,in-vitro IIAFLN CC(=O)c1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1 ZINC000002117747 562925879 /nfs/dbraw/zinc/92/58/79/562925879.db2.gz NJQDOHQPUQJOGJ-UHFFFAOYSA-N 0 2 430.511 4.099 3 0 IIAFLN O=c1c([C@H]2CC(c3ccc(Cl)cc3)=NNC2=O)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000005957205 562945541 /nfs/dbraw/zinc/94/55/41/562945541.db2.gz GQTBFFAHMNPGTR-IFMALSPDSA-N 0 2 442.906 4.248 1 0 IIAFLN C/C(=C\C=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1 ZINC000013558157 562993548 /nfs/dbraw/zinc/99/35/48/562993548.db2.gz DOHJSHKZLQHBRN-GQJAYTKNSA-N 0 2 445.475 4.332 1 0 IIAFLN CN(CCCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 ZINC000027312321 563041336 /nfs/dbraw/zinc/04/13/36/563041336.db2.gz GNAHFHQXZVRRPP-LJQANCHMSA-N 0 2 425.510 4.017 1 0 IIAFLN O=C([O-])C[C@H](c1cccnc1)n1ccc2c1cccc2NCc1ccc2c([nH+]1)NCCC2 ZINC000028707424 563062084 /nfs/dbraw/zinc/06/20/84/563062084.db2.gz JJUSNAIQJYMGPK-HSZRJFAPSA-N 0 2 427.508 4.466 1 0 IIAFLN COc1c(F)cc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1F ZINC000040393219 563100104 /nfs/dbraw/zinc/10/01/04/563100104.db2.gz FCRLJGYFDDZBND-UHFFFAOYSA-N 0 2 437.034 4.456 1 0 IIAFLN CCCCc1[nH+]cc(C[NH2+][C@@H](C(=O)[O-])[C@@H](C)c2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026473998 563032131 /nfs/dbraw/zinc/03/21/31/563032131.db2.gz SLWXEESQCGWLNC-MHECFPHRSA-N 0 2 449.551 4.319 1 0 IIAFLN CN(CCCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 ZINC000027312316 563041344 /nfs/dbraw/zinc/04/13/44/563041344.db2.gz GNAHFHQXZVRRPP-IBGZPJMESA-N 0 2 425.510 4.017 1 0 IIAFLN O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000045484884 563134197 /nfs/dbraw/zinc/13/41/97/563134197.db2.gz FEDNPUPBBGBLOG-UHFFFAOYSA-N 0 2 428.819 4.368 1 0 IIAFLN CC(C)[C@]1(c2cc(C(F)(F)F)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O ZINC000071341656 563162641 /nfs/dbraw/zinc/16/26/41/563162641.db2.gz VBEVDTCMAJCTIQ-OAQYLSRUSA-N 0 2 430.382 4.332 1 0 IIAFLN CC(C)=CCc1c(O)c2c(=O)c3c(cc-2oc1-c1ccc(O)cc1O)O[C@H](C(C)(C)O)C3 ZINC000014610486 571715222 /nfs/dbraw/zinc/71/52/22/571715222.db2.gz FMKONXHUEWRDEL-FQEVSTJZSA-N 0 2 438.476 4.160 1 0 endogenous,in-man IIAFLN CSCC[C@H](NC(=O)c1ccc(/C=C/n2cc[nH+]c2)cc1-c1ccccc1C)C(=O)[O-] ZINC000001545478 562922761 /nfs/dbraw/zinc/92/27/61/562922761.db2.gz VKJRLKJFWHHKFZ-FQTAANOTSA-N 0 2 435.549 4.423 1 0 IIAFLN O=C([O-])c1ccc[nH+]c1N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)CC1CC1 ZINC000013832829 563011565 /nfs/dbraw/zinc/01/15/65/563011565.db2.gz TYTPFTUWWYOOMZ-UHFFFAOYSA-N 0 2 426.480 4.044 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(C[C@@H]2SC(=O)NC2=O)s1 ZINC000013887483 563013765 /nfs/dbraw/zinc/01/37/65/563013765.db2.gz KVKCZUHLEJGMPF-AEFFLSMTSA-N 0 2 428.535 4.272 1 0 IIAFLN COc1cccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c1 ZINC000026578581 563033999 /nfs/dbraw/zinc/03/39/99/563033999.db2.gz XOPBZFBTFZYQOC-UHFFFAOYSA-N 0 2 429.317 4.283 1 0 IIAFLN Cc1oc(C2CCCCC2)nc1[C@@H](O)COc1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000026579541 563034130 /nfs/dbraw/zinc/03/41/30/563034130.db2.gz APWPVUKRIZNNBC-ZWKOTPCHSA-N 0 2 430.526 4.037 1 0 IIAFLN Cc1cc(Br)cc(C)c1NC(=S)OCCN1C(=O)c2ccccc2C1=O ZINC000040423230 563102605 /nfs/dbraw/zinc/10/26/05/563102605.db2.gz UGMYLTNMBQBBEB-UHFFFAOYSA-N 0 2 433.327 4.076 1 0 IIAFLN CC(C)[C@@]1(c2cc(C(F)(F)F)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O ZINC000071341655 563162679 /nfs/dbraw/zinc/16/26/79/563162679.db2.gz VBEVDTCMAJCTIQ-NRFANRHFSA-N 0 2 430.382 4.332 1 0 IIAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ncncc2-c2ccccc2)c(F)c1 ZINC000095581628 563187705 /nfs/dbraw/zinc/18/77/05/563187705.db2.gz OPFHVXJNRZEVNI-UHFFFAOYSA-N 0 2 428.470 4.332 1 0 IIAFLN CC[C@H](O)COc1cc(O)cc2oc(-c3ccc(O)c(Cc4ccccc4)c3)c(O)c(=O)c12 ZINC000085569453 291381383 /nfs/dbraw/zinc/38/13/83/291381383.db2.gz AFGGSECQPDRVMK-SFHVURJKSA-N 0 2 448.471 4.317 1 0 biogenic,in-vitro IIAFLN CC(C)=CCc1c(O)c2c(=O)c3c(cc-2oc1-c1ccc(O)cc1O)O[C@@H](C(C)(C)O)C3 ZINC000014610484 571715157 /nfs/dbraw/zinc/71/51/57/571715157.db2.gz FMKONXHUEWRDEL-HXUWFJFHSA-N 0 2 438.476 4.160 1 0 endogenous,in-man IIAFLN O=c1c([C@@H]2CC(c3ccc(Cl)cc3)=NNC2=O)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000005957200 562945514 /nfs/dbraw/zinc/94/55/14/562945514.db2.gz GQTBFFAHMNPGTR-RBBKRZOGSA-N 0 2 442.906 4.248 1 0 IIAFLN O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 ZINC000027993964 563049083 /nfs/dbraw/zinc/04/90/83/563049083.db2.gz ARVQXVVOGZAEQF-UHFFFAOYSA-N 0 2 448.529 4.039 1 0 IIAFLN Cc1oc(-c2cccs2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029552971 563082027 /nfs/dbraw/zinc/08/20/27/563082027.db2.gz WDFDWXRHRNKDBU-GOSISDBHSA-N 0 2 426.519 4.421 1 0 IIAFLN COc1cccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2cccc(OC)c2)c1 ZINC000040506293 563104308 /nfs/dbraw/zinc/10/43/08/563104308.db2.gz HSNQUSBGTKNZAU-UHFFFAOYSA-N 0 2 444.406 4.393 1 0 IIAFLN Cn1cc(-c2ccccc2)c(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)n1 ZINC000095585590 563188964 /nfs/dbraw/zinc/18/89/64/563188964.db2.gz LLRRFBPMDQYEOR-UHFFFAOYSA-N 0 2 430.486 4.276 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)s1 ZINC000001492466 562922292 /nfs/dbraw/zinc/92/22/92/562922292.db2.gz PRLNDRLUOCYTMD-SFHVURJKSA-N 0 2 426.519 4.421 1 0 IIAFLN CCCCc1nc(N(C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)[O-])c[nH+]1 ZINC000013832791 563011455 /nfs/dbraw/zinc/01/14/55/563011455.db2.gz ONSYFNULOXNZMG-UHFFFAOYSA-N 0 2 443.511 4.001 1 0 IIAFLN Cc1noc(NS(=O)(=O)c2sccc2COc2ccc(C)cc2)c1Br ZINC000028006561 563049471 /nfs/dbraw/zinc/04/94/71/563049471.db2.gz VUORJVHDOWDKQI-UHFFFAOYSA-N 0 2 443.344 4.495 1 0 IIAFLN Cc1cc(OCCCOc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)[O-])cc2)c2ccccc2[nH+]1 ZINC000028706725 563062099 /nfs/dbraw/zinc/06/20/99/563062099.db2.gz HJRQGDBEXBTKJY-QHCPKHFHSA-N 0 2 447.491 4.104 1 0 IIAFLN Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(F)(F)F)o1 ZINC000040848595 563107866 /nfs/dbraw/zinc/10/78/66/563107866.db2.gz RRCQIPREKQKIMK-AWEZNQCLSA-N 0 2 441.435 4.306 1 0 IIAFLN O=C(c1cnc(SCc2ccccc2)cn1)n1[nH]c(=O)c2cc(Br)ccc21 ZINC000040849177 563107939 /nfs/dbraw/zinc/10/79/39/563107939.db2.gz NUUSFDYNMJIOJJ-UHFFFAOYSA-N 0 2 441.310 4.275 1 0 IIAFLN Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccccc1-c1ccnn1C ZINC000095585732 563189070 /nfs/dbraw/zinc/18/90/70/563189070.db2.gz JPNCHBRDGOEKBW-UHFFFAOYSA-N 0 2 426.523 4.445 1 0 IIAFLN CCN(C(=O)Cc1nc(-c2ccccc2)oc1C)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029489741 563081586 /nfs/dbraw/zinc/08/15/86/563081586.db2.gz RCKNJRLIOFDXPQ-FQEVSTJZSA-N 0 2 449.532 4.140 1 0 IIAFLN O=C(O)c1cn(CCO)c2cc(Cl)c(Cc3cccc(Cl)c3Cl)cc2c1=O ZINC000033818005 563084683 /nfs/dbraw/zinc/08/46/83/563084683.db2.gz VACAAOPFMOFFDX-UHFFFAOYSA-N 0 2 426.683 4.243 1 0 IIAFLN COc1ccc(OC)c(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000040980847 563115539 /nfs/dbraw/zinc/11/55/39/563115539.db2.gz YDCCUGWQZZRBSK-UHFFFAOYSA-N 0 2 431.080 4.187 1 0 IIAFLN C[N@@H+](Cc1cccc(O)c1)[C@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)C1 ZINC000045334347 563130951 /nfs/dbraw/zinc/13/09/51/563130951.db2.gz UELCKRDGFRNDKU-QFIPXVFZSA-N 0 2 434.515 4.279 1 0 IIAFLN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2[nH]nc(-c3cc4ccc(C)cc4[nH]3)c2c1 ZINC000066076327 563157621 /nfs/dbraw/zinc/15/76/21/563157621.db2.gz XBKNXSUAAUFEJN-UHFFFAOYSA-N 0 2 434.525 4.171 1 0 IIAFLN COc1cc(OC)c(-c2coc3c(OC)c(O)c(CC=C(C)C)c(O)c3c2=O)cc1OC ZINC000014438242 291382617 /nfs/dbraw/zinc/38/26/17/291382617.db2.gz PIYOXJNPMRGPBI-UHFFFAOYSA-N 0 2 442.464 4.414 1 0 biogenic,in-vitro IIAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)c(=O)cc2O ZINC000028761820 563063825 /nfs/dbraw/zinc/06/38/25/563063825.db2.gz USCCZRYBRQICBM-UHFFFAOYSA-N 0 2 429.505 4.226 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(CCC[C@H]2OC(=O)NC2=O)cc1 ZINC000029324754 563078026 /nfs/dbraw/zinc/07/80/26/563078026.db2.gz NFYWHVRQJLTAFE-FCHUYYIVSA-N 0 2 434.492 4.274 1 0 IIAFLN CSCC[C@H](NC(=O)c1ccc(CCn2cc[nH+]c2)cc1-c1ccccc1C)C(=O)[O-] ZINC000036330367 563092825 /nfs/dbraw/zinc/09/28/25/563092825.db2.gz JGRNPBJNNBQZGQ-QFIPXVFZSA-N 0 2 437.565 4.037 1 0 IIAFLN CCC(=S)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1 ZINC000049803421 563140124 /nfs/dbraw/zinc/14/01/24/563140124.db2.gz PZNTWXCUJZUPEY-UHFFFAOYSA-N 0 2 443.594 4.435 1 0 IIAFLN Cc1cc(C[N@@H+]2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-] ZINC000066251369 563159882 /nfs/dbraw/zinc/15/98/82/563159882.db2.gz AXPYHUHWSHJTCI-GOSISDBHSA-N 0 2 437.323 4.368 1 0 IIAFLN Cc1cc(C[N@H+]2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-] ZINC000066251369 563159883 /nfs/dbraw/zinc/15/98/83/563159883.db2.gz AXPYHUHWSHJTCI-GOSISDBHSA-N 0 2 437.323 4.368 1 0 IIAFLN CS(=O)(=O)Nn1c(SC2CCCCC2)nc2sc(-c3ccccc3)cc2c1=O ZINC000084742169 563179296 /nfs/dbraw/zinc/17/92/96/563179296.db2.gz VRNNETZNAHYOJJ-UHFFFAOYSA-N 0 2 435.596 4.053 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)s1 ZINC000003797185 562938129 /nfs/dbraw/zinc/93/81/29/562938129.db2.gz PRLNDRLUOCYTMD-GOSISDBHSA-N 0 2 426.519 4.421 1 0 IIAFLN COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)c1 ZINC000035064607 563089160 /nfs/dbraw/zinc/08/91/60/563089160.db2.gz AZHIEEFRYSUXCV-UHFFFAOYSA-N 0 2 426.494 4.158 1 0 IIAFLN CCNC(=S)Nc1ccc(S(=O)(=O)Nc2nc3ccc(Cl)cc3s2)cc1 ZINC000028899380 563068945 /nfs/dbraw/zinc/06/89/45/563068945.db2.gz WUFKUXCHIBZWJU-UHFFFAOYSA-N 0 2 426.976 4.057 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(CCC[C@@H]2OC(=O)NC2=O)cc1 ZINC000029324743 563077989 /nfs/dbraw/zinc/07/79/89/563077989.db2.gz NFYWHVRQJLTAFE-VXKWHMMOSA-N 0 2 434.492 4.274 1 0 IIAFLN O=C(O)c1cn(Cc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2cccc(F)c2c1=O ZINC000045368511 563133221 /nfs/dbraw/zinc/13/32/21/563133221.db2.gz LEPJIKBAIBAJEH-UHFFFAOYSA-N 0 2 431.345 4.092 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(C[C@H]2SC(=O)NC2=O)s1 ZINC000013887484 563013777 /nfs/dbraw/zinc/01/37/77/563013777.db2.gz KVKCZUHLEJGMPF-SJLPKXTDSA-N 0 2 428.535 4.272 1 0 IIAFLN CCCCc1[nH+]cc(C[NH2+][C@H](C(=O)[O-])[C@@H](C)c2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026466664 563032025 /nfs/dbraw/zinc/03/20/25/563032025.db2.gz SLWXEESQCGWLNC-UUOWRZLLSA-N 0 2 449.551 4.319 1 0 IIAFLN O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Nc4ccc(Cl)cc4)C3)c(F)cc2c1=O ZINC000028819222 563065092 /nfs/dbraw/zinc/06/50/92/563065092.db2.gz JXCYRLGATXDTPC-UHFFFAOYSA-N 0 2 445.853 4.267 1 0 IIAFLN O=C1CCCCCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc21 ZINC000040862878 563108386 /nfs/dbraw/zinc/10/83/86/563108386.db2.gz KPMPPXUKYTVSCG-UHFFFAOYSA-N 0 2 433.443 4.022 1 0 IIAFLN CN1CCOc2cc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cnc21 ZINC000043119978 563118775 /nfs/dbraw/zinc/11/87/75/563118775.db2.gz VLGDLIWLCCCNRT-UHFFFAOYSA-N 0 2 444.563 4.049 1 0 IIAFLN CC(C)[C@@]1(c2cc(Br)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O ZINC000071342003 563162651 /nfs/dbraw/zinc/16/26/51/563162651.db2.gz IOLVIEWBSVMMFT-NRFANRHFSA-N 0 2 441.281 4.075 1 0 IIAFLN Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F ZINC000095585553 563188962 /nfs/dbraw/zinc/18/89/62/563188962.db2.gz KROXVBWGZNSHHN-UHFFFAOYSA-N 0 2 430.486 4.276 1 0 IIAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)[C@H](c1ccccc1)C1CCCC1 ZINC000013446691 562987009 /nfs/dbraw/zinc/98/70/09/562987009.db2.gz GXTVIKLCCYDFEL-LOSJGSFVSA-N 0 2 443.547 4.243 1 0 IIAFLN Cc1[nH+]c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029396748 563079202 /nfs/dbraw/zinc/07/92/02/563079202.db2.gz QRUOLIOKJCMLBE-XMHGGMMESA-N 0 2 440.507 4.281 1 0 IIAFLN CCCCN(C(=O)c1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC000036184800 563091739 /nfs/dbraw/zinc/09/17/39/563091739.db2.gz MVEVXGXUTFPPRQ-UHFFFAOYSA-N 0 2 427.370 4.297 1 0 IIAFLN Cc1cc(C[N@@H+]2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-] ZINC000066251370 563160006 /nfs/dbraw/zinc/16/00/06/563160006.db2.gz AXPYHUHWSHJTCI-SFHVURJKSA-N 0 2 437.323 4.368 1 0 IIAFLN Cc1cc(C[N@H+]2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-] ZINC000066251370 563160008 /nfs/dbraw/zinc/16/00/08/563160008.db2.gz AXPYHUHWSHJTCI-SFHVURJKSA-N 0 2 437.323 4.368 1 0 IIAFLN O=C(Nc1cc(-c2csc(=O)[nH]2)ccc1NS(=O)(=O)c1cccs1)C1CCCC1 ZINC000095603152 563193395 /nfs/dbraw/zinc/19/33/95/563193395.db2.gz BSYOQRWXBJCIPG-UHFFFAOYSA-N 0 2 449.579 4.094 1 0 IIAFLN O=C([O-])C[C@@H]1CC(CNC(=O)CCCc2ccc3c([nH+]2)NCCC3)=CCc2ccccc21 ZINC000013819514 563009899 /nfs/dbraw/zinc/00/98/99/563009899.db2.gz XGZVUDGXURHWEC-NRFANRHFSA-N 0 2 433.552 4.010 1 0 IIAFLN Cc1c(Cl)c(O)c(C=O)c2c1C(=O)Oc1c(O)c3c(c(C)c1O2)C(=O)CC(C)(C)O3 ZINC000014594639 563014606 /nfs/dbraw/zinc/01/46/06/563014606.db2.gz BUWVABSQGVRXOI-UHFFFAOYSA-N 0 2 432.812 4.249 1 0 endogenous,in-man IIAFLN Nc1ccc(C[C@@H](C(=O)[O-])c2cn(Cc3cccc(Oc4ccc(F)cc4)c3)cn2)c[nH+]1 ZINC000038210314 563096967 /nfs/dbraw/zinc/09/69/67/563096967.db2.gz FTKURWJYNUMVKL-OAQYLSRUSA-N 0 2 432.455 4.251 1 0 IIAFLN C[C@@H](SC1=Nc2ccc(I)cc2S(=O)(=O)N1)c1ccccc1 ZINC000095583779 563188425 /nfs/dbraw/zinc/18/84/25/563188425.db2.gz VRZUHMRWCOJCFX-SNVBAGLBSA-N 0 2 444.319 4.256 1 0 IIAFLN Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2ccc(-c3ccccc3)nc21 ZINC000026830085 563037148 /nfs/dbraw/zinc/03/71/48/563037148.db2.gz VAXPHAUJUYIUHV-HXUWFJFHSA-N 0 2 444.516 4.108 1 0 IIAFLN COc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2ccc(OC)cc2)cc1 ZINC000034077345 563085480 /nfs/dbraw/zinc/08/54/80/563085480.db2.gz VJNUMIUNWMNDDB-UHFFFAOYSA-N 0 2 444.406 4.393 1 0 IIAFLN CCCCc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-n2cccc2-c2nn[nH]n2)cc1 ZINC000001534850 562922448 /nfs/dbraw/zinc/92/24/48/562922448.db2.gz ACUBPBCHAVPOHH-UHFFFAOYSA-N 0 2 441.495 4.096 1 0 IIAFLN O=C([O-])C[C@@H](c1cccnc1)n1ccc2c1cccc2NCc1ccc2c([nH+]1)NCCC2 ZINC000028707422 563062082 /nfs/dbraw/zinc/06/20/82/563062082.db2.gz JJUSNAIQJYMGPK-QHCPKHFHSA-N 0 2 427.508 4.466 1 0 IIAFLN Cc1oc(-c2cccs2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029552962 563082015 /nfs/dbraw/zinc/08/20/15/563082015.db2.gz WDFDWXRHRNKDBU-SFHVURJKSA-N 0 2 426.519 4.421 1 0 IIAFLN Cc1ccccc1NC(=O)C[N@H+](Cc1ccco1)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000049036503 563136483 /nfs/dbraw/zinc/13/64/83/563136483.db2.gz RPMYURNWOCQEEM-UHFFFAOYSA-N 0 2 436.508 4.471 1 0 IIAFLN Cc1ccccc1NC(=O)C[N@@H+](Cc1ccco1)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000049036503 563136484 /nfs/dbraw/zinc/13/64/84/563136484.db2.gz RPMYURNWOCQEEM-UHFFFAOYSA-N 0 2 436.508 4.471 1 0 IIAFLN COc1cc([C@@H]2Oc3cc4oc(-c5ccccc5)cc(O)c-4c(=O)c3O[C@H]2OC)ccc1O ZINC000005833626 562944940 /nfs/dbraw/zinc/94/49/40/562944940.db2.gz WKUUJSDDFDURKI-UKILVPOCSA-N 0 2 448.427 4.365 1 0 IIAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C1c2ccccc2-c2ccccc21 ZINC000013446681 562987000 /nfs/dbraw/zinc/98/70/00/562987000.db2.gz KLXKXEZXOFCGRB-VWLOTQADSA-N 0 2 449.510 4.082 1 0 IIAFLN O=c1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cccn1O ZINC000029128818 563075215 /nfs/dbraw/zinc/07/52/15/563075215.db2.gz ROXDKSYNRMRPOM-UHFFFAOYSA-N 0 2 448.500 4.273 1 0 IIAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2cc[nH]n2)c(F)c1 ZINC000095581286 563187562 /nfs/dbraw/zinc/18/75/62/563187562.db2.gz HHBDTUFORDOGII-UHFFFAOYSA-N 0 2 434.449 4.405 1 0 IIAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2cc[nH]n2)cc1F ZINC000095585296 563188829 /nfs/dbraw/zinc/18/88/29/563188829.db2.gz RKCVHXGBYDXSSM-UHFFFAOYSA-N 0 2 434.449 4.405 1 0 IIAFLN C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3cc2O[C@@]1(C)C1CCCCC1 ZINC000085595316 291377190 /nfs/dbraw/zinc/37/71/90/291377190.db2.gz WANDESKVBBCUPT-LQPWUELCSA-N 0 2 442.508 4.143 1 0 biogenic,in-vitro IIAFLN CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]cccc1C(=O)[O-] ZINC000013832830 563011631 /nfs/dbraw/zinc/01/16/31/563011631.db2.gz OHLFRZINSRPHFC-UHFFFAOYSA-N 0 2 428.496 4.434 1 0 IIAFLN O=C([O-])[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)[C@@H](c1ccccc1)C1CCCC1 ZINC000026990116 563038727 /nfs/dbraw/zinc/03/87/27/563038727.db2.gz GXTVIKLCCYDFEL-RPBOFIJWSA-N 0 2 443.547 4.243 1 0 IIAFLN CCCCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OCC(C)C)cc2)s1 ZINC000001663342 562924426 /nfs/dbraw/zinc/92/44/26/562924426.db2.gz KHEAPAMXGNTNGH-UHFFFAOYSA-N 0 2 426.564 4.276 1 0 IIAFLN C/C(=C/C=C/Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1 ZINC000013558158 562993530 /nfs/dbraw/zinc/99/35/30/562993530.db2.gz DOHJSHKZLQHBRN-ZBJXGCGXSA-N 0 2 445.475 4.332 1 0 IIAFLN CC(C)N(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 ZINC000027316004 563041430 /nfs/dbraw/zinc/04/14/30/563041430.db2.gz BURVGJIKOGMXFM-LJQANCHMSA-N 0 2 425.510 4.016 1 0 IIAFLN CNc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000029559934 563082297 /nfs/dbraw/zinc/08/22/97/563082297.db2.gz WFJHFWZQMPSBNU-UHFFFAOYSA-N 0 2 441.447 4.247 1 0 IIAFLN CC(C)C(=O)N(Cc1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC000036184809 563091761 /nfs/dbraw/zinc/09/17/61/563091761.db2.gz YIDQELFNDQVLCQ-UHFFFAOYSA-N 0 2 427.370 4.040 1 0 IIAFLN CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nc(-c2ccccc2)cs1 ZINC000001482436 562922127 /nfs/dbraw/zinc/92/21/27/562922127.db2.gz QRDCGUPZMDVPDA-IBGZPJMESA-N 0 2 439.562 4.219 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(C[C@H]2SC(=O)NC2=O)s1 ZINC000003797189 562938126 /nfs/dbraw/zinc/93/81/26/562938126.db2.gz KVKCZUHLEJGMPF-FUHWJXTLSA-N 0 2 428.535 4.272 1 0 IIAFLN CCCCc1[nH+]cc(C[NH2+][C@H](C(=O)[O-])[C@H](C)c2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026466668 563032070 /nfs/dbraw/zinc/03/20/70/563032070.db2.gz SLWXEESQCGWLNC-KOSHJBKYSA-N 0 2 449.551 4.319 1 0 IIAFLN Cc1cn(Cc2ccc(F)cc2F)c2c1cc(F)cc2-c1cc(NS(C)(=O)=O)on1 ZINC000049067024 563137251 /nfs/dbraw/zinc/13/72/51/563137251.db2.gz WOEFCRFMQMIBKX-UHFFFAOYSA-N 0 2 435.427 4.442 1 0 IIAFLN COc1ccc(-c2c(O)c3c(cc4c(c3OC)[C@@H](OC)[C@@H](C(C)C)O4)oc2=O)cc1OC ZINC000095918970 291382911 /nfs/dbraw/zinc/38/29/11/291382911.db2.gz JTDVXZLRFWLDTN-FYYLOGMGSA-N 0 2 442.464 4.296 1 0 biogenic,in-vitro IIAFLN COc1ccccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br ZINC000026640699 563034364 /nfs/dbraw/zinc/03/43/64/563034364.db2.gz YNQQSADOYDWEGK-UHFFFAOYSA-N 0 2 429.317 4.283 1 0 IIAFLN Cn1c(=O)c(-c2c(Cl)c(O)cc(O)c2Cl)cc2cnc(Nc3ccccc3)nc21 ZINC000028332651 563052598 /nfs/dbraw/zinc/05/25/98/563052598.db2.gz BAMKXISZMCXXPK-UHFFFAOYSA-N 0 2 429.263 4.457 1 0 IIAFLN Cc1ccc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)NC4=O)s3)co2)cc1 ZINC000029489958 563081591 /nfs/dbraw/zinc/08/15/91/563081591.db2.gz ZNFOAFSPJNWALU-GOSISDBHSA-N 0 2 426.519 4.421 1 0 IIAFLN CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21 ZINC000033818079 563084696 /nfs/dbraw/zinc/08/46/96/563084696.db2.gz TXTCSQNFVQAJSC-HNNXBMFYSA-N 0 2 447.890 4.425 1 0 IIAFLN C[N@@H+](Cc1cccc(O)c1)[C@@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)C1 ZINC000045334345 563130970 /nfs/dbraw/zinc/13/09/70/563130970.db2.gz UELCKRDGFRNDKU-JOCHJYFZSA-N 0 2 434.515 4.279 1 0 IIAFLN CCCCc1[nH+]cc(C=C(Cc2cccs2)c2nn[nH]n2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000003792235 562937956 /nfs/dbraw/zinc/93/79/56/562937956.db2.gz CQLSGOAAAQCWSV-LDADJPATSA-N 0 2 448.552 4.330 1 0 IIAFLN O=C([O-])[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C1c2ccccc2-c2ccccc21 ZINC000013446684 562987004 /nfs/dbraw/zinc/98/70/04/562987004.db2.gz KLXKXEZXOFCGRB-RUZDIDTESA-N 0 2 449.510 4.082 1 0 IIAFLN CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)[nH+]cc1C(=O)[O-] ZINC000013832794 563011506 /nfs/dbraw/zinc/01/15/06/563011506.db2.gz RJSWYMPJCFDFTK-UHFFFAOYSA-N 0 2 443.511 4.137 1 0 IIAFLN CC(C)N(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 ZINC000027315998 563041450 /nfs/dbraw/zinc/04/14/50/563041450.db2.gz BURVGJIKOGMXFM-IBGZPJMESA-N 0 2 425.510 4.016 1 0 IIAFLN Cc1cc(OCCCOc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)[O-])cc2)c2ccccc2[nH+]1 ZINC000028706722 563062091 /nfs/dbraw/zinc/06/20/91/563062091.db2.gz HJRQGDBEXBTKJY-HSZRJFAPSA-N 0 2 447.491 4.104 1 0 IIAFLN O=S(=O)(Nc1cc(Cl)cnc1Oc1cccnn1)c1ccc(Cl)c(Cl)c1 ZINC000053294106 563141722 /nfs/dbraw/zinc/14/17/22/563141722.db2.gz YGRSQZLQJVIMGG-UHFFFAOYSA-N 0 2 431.688 4.425 1 0 IIAFLN Cc1cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)n(-c2ccccc2)n1 ZINC000095582748 563187939 /nfs/dbraw/zinc/18/79/39/563187939.db2.gz FJPXRCCWZUZDJM-UHFFFAOYSA-N 0 2 430.486 4.369 1 0 IIAFLN CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nc(-c2ccccc2)cs1 ZINC000003788954 562937852 /nfs/dbraw/zinc/93/78/52/562937852.db2.gz QRDCGUPZMDVPDA-LJQANCHMSA-N 0 2 439.562 4.219 1 0 IIAFLN COc1cc(OC)nc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)n1 ZINC000013782435 563006824 /nfs/dbraw/zinc/00/68/24/563006824.db2.gz DMDOZLAWJSQBRQ-UHFFFAOYSA-N 0 2 427.526 4.160 1 0 IIAFLN Cc1oc(C2CCCCC2)nc1[C@H](O)COc1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000026579542 563034110 /nfs/dbraw/zinc/03/41/10/563034110.db2.gz APWPVUKRIZNNBC-QZTJIDSGSA-N 0 2 430.526 4.037 1 0 IIAFLN Nc1ccc(C[C@H](C(=O)[O-])c2cn(Cc3cccc(Oc4ccc(F)cc4)c3)cn2)c[nH+]1 ZINC000038210315 563096997 /nfs/dbraw/zinc/09/69/97/563096997.db2.gz FTKURWJYNUMVKL-NRFANRHFSA-N 0 2 432.455 4.251 1 0 IIAFLN CCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 ZINC000013725150 563001349 /nfs/dbraw/zinc/00/13/49/563001349.db2.gz JRMPZUJDLLDLKO-UHFFFAOYSA-N 0 2 433.468 4.185 1 0 IIAFLN CCCCCc1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)[O-])c[nH+]1 ZINC000013832789 563011499 /nfs/dbraw/zinc/01/14/99/563011499.db2.gz NTGOOMWPAWMCID-UHFFFAOYSA-N 0 2 443.511 4.367 1 0 IIAFLN CCCCc1[nH+]cc(C[NH2+][C@@H](C(=O)[O-])[C@H](C)c2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026474006 563032146 /nfs/dbraw/zinc/03/21/46/563032146.db2.gz SLWXEESQCGWLNC-HOYKHHGWSA-N 0 2 449.551 4.319 1 0 IIAFLN CSCC[C@H](NC(=O)c1ccc(CCc2c[nH]c[nH+]2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027765803 563047094 /nfs/dbraw/zinc/04/70/94/563047094.db2.gz VUSLWIIXXJGJJI-QFIPXVFZSA-N 0 2 437.565 4.106 1 0 IIAFLN CSCC[C@H](NC(=O)c1ccc(CCc2c[nH+]c[nH]2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027765803 563047096 /nfs/dbraw/zinc/04/70/96/563047096.db2.gz VUSLWIIXXJGJJI-QFIPXVFZSA-N 0 2 437.565 4.106 1 0 IIAFLN COc1cccc(-c2c(O)[nH]c3cc(Cl)cc(I)c3c2=O)c1 ZINC000043072915 563118170 /nfs/dbraw/zinc/11/81/70/563118170.db2.gz UENDXMXYWWPWRF-UHFFFAOYSA-N 0 2 427.625 4.167 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(C[C@@H]2SC(=O)NC2=O)s1 ZINC000001492467 562922319 /nfs/dbraw/zinc/92/23/19/562922319.db2.gz KVKCZUHLEJGMPF-WMZOPIPTSA-N 0 2 428.535 4.272 1 0 IIAFLN Cc1oc(C2CCCCC2)nc1[C@@H](O)COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000026579539 563034112 /nfs/dbraw/zinc/03/41/12/563034112.db2.gz APWPVUKRIZNNBC-ROUUACIJSA-N 0 2 430.526 4.037 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CCC[C@@H]2OC(=O)NC2=O)cc1 ZINC000029322873 563077899 /nfs/dbraw/zinc/07/78/99/563077899.db2.gz VZKDIVGPYJLGNB-QFIPXVFZSA-N 0 2 432.476 4.423 1 0 IIAFLN COc1cc(CCC[C@@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccccc2)oc1C ZINC000029322732 563077917 /nfs/dbraw/zinc/07/79/17/563077917.db2.gz FYRJWULFVQRDFK-FQEVSTJZSA-N 0 2 436.464 4.195 1 0 IIAFLN Cc1oc(-c2ccc(O)cc2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029546548 563081755 /nfs/dbraw/zinc/08/17/55/563081755.db2.gz SPGJNGNHWZEOTP-HXUWFJFHSA-N 0 2 436.489 4.065 1 0 IIAFLN C[C@H](SC1=Nc2ccc(I)cc2S(=O)(=O)N1)c1ccccc1 ZINC000095583778 563188403 /nfs/dbraw/zinc/18/84/03/563188403.db2.gz VRZUHMRWCOJCFX-JTQLQIEISA-N 0 2 444.319 4.256 1 0 IIAFLN COc1ccc(-c2nc(CCOc3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1 ZINC000026579003 563034123 /nfs/dbraw/zinc/03/41/23/563034123.db2.gz BBTIMYLHKJPYBQ-HXUWFJFHSA-N 0 2 438.505 4.174 1 0 IIAFLN CSCC[C@H](NC(=O)c1ccc(C=Cc2c[nH]c[nH+]2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027765076 563047019 /nfs/dbraw/zinc/04/70/19/563047019.db2.gz STYWCLSYFHKEDV-GLJAUCNMSA-N 0 2 435.549 4.492 1 0 IIAFLN Cc1ccc(-c2nc(CCC(=O)c3ccc(C[C@@H]4SC(=O)NC4=O)s3)co2)cc1 ZINC000029489955 563081553 /nfs/dbraw/zinc/08/15/53/563081553.db2.gz ZNFOAFSPJNWALU-SFHVURJKSA-N 0 2 426.519 4.421 1 0 IIAFLN CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ccc(C(=O)[O-])c[nH+]1 ZINC000013832871 563011636 /nfs/dbraw/zinc/01/16/36/563011636.db2.gz ARJAPKUKPNZUTJ-UHFFFAOYSA-N 0 2 428.496 4.434 1 0 IIAFLN COc1ccc(-c2nc(CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1 ZINC000026579002 563034106 /nfs/dbraw/zinc/03/41/06/563034106.db2.gz BBTIMYLHKJPYBQ-FQEVSTJZSA-N 0 2 438.505 4.174 1 0 IIAFLN Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(CCC[C@@H]2OC(=O)NC2=O)cc1 ZINC000029324738 563078001 /nfs/dbraw/zinc/07/80/01/563078001.db2.gz NFYWHVRQJLTAFE-YADHBBJMSA-N 0 2 434.492 4.274 1 0 IIAFLN O=C(Cc1cccc2ncc(F)cc12)Nc1scc(Br)c1-c1nc[nH]n1 ZINC000072181377 563167236 /nfs/dbraw/zinc/16/72/36/563167236.db2.gz HDGJMVJJOYGVSR-UHFFFAOYSA-N 0 2 432.278 4.164 1 0 IIAFLN